Non-perturbative anharmonic first-principles calculations establish that the CDW in CsV3Sb5 is three-dimensional, triggered by L-point phonon instability from electron-phonon coupling, with anharmonic melting explaining the experimental transition temperature and absence of observed softening.
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lrLOSC corrects delocalization error in DFT for materials, predicting fundamental gaps of eleven materials to within 0.22 eV while providing a nonzero total-energy correction.
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Phonon collapse and anharmonic melting of the 3D charge-density wave in kagome metals
Non-perturbative anharmonic first-principles calculations establish that the CDW in CsV3Sb5 is three-dimensional, triggered by L-point phonon instability from electron-phonon coupling, with anharmonic melting explaining the experimental transition temperature and absence of observed softening.
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Correcting Delocalization Error in Materials with Localized Orbitals and Linear-Response Screening
lrLOSC corrects delocalization error in DFT for materials, predicting fundamental gaps of eleven materials to within 0.22 eV while providing a nonzero total-energy correction.